24-bromotetracosan-9-yl hydrogen carbonate

C25H49BrO3 — CID 172800180

IUPAC24-bromotetracosan-9-yl hydrogen carbonate
SMILESCCCCCCCCC(CCCCCCCCCCCCCCCBr)OC(=O)O
InChIInChI=1S/C25H49BrO3/c1-2-3-4-5-15-18-21-24(29-25(27)28)22-19-16-13-11-9-7-6-8-10-12-14-17-20-23-26/h24H,2-23H2,1H3,(H,27,28)
InChIKeyQTFVNJFNSDHFOM-UHFFFAOYSA-N
MW477.57 g/mol
LogP9.66
Rot. Bonds23

About 24-bromotetracosan-9-yl hydrogen carbonate

24-bromotetracosan-9-yl hydrogen carbonate (PubChem CID 172800180) has the molecular formula C25H49BrO3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 24-bromotetracosan-9-yl hydrogen carbonate.

Molecular Properties

Compound Name24-bromotetracosan-9-yl hydrogen carbonate
PubChem CID172800180
Molecular FormulaC25H49BrO3
Molecular Weight477.57 g/mol
Exact Mass476.29
IUPAC Name24-bromotetracosan-9-yl hydrogen carbonate
SMILESCCCCCCCCC(CCCCCCCCCCCCCCCBr)OC(=O)O
InChIInChI=1S/C25H49BrO3/c1-2-3-4-5-15-18-21-24(29-25(27)28)22-19-16-13-11-9-7-6-8-10-12-14-17-20-23-26/h24H,2-23H2,1H3,(H,27,28)
InChIKeyQTFVNJFNSDHFOM-UHFFFAOYSA-N
XLogP9.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
nonadecan-4-yl hydrogen carbonate
CID 87300318
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
nonadecan-10-yl 8-bromooctanoate
CID 176548771
pentacosan-13-yl 8-bromooctanoate
CID 166534188
henicosan-3-yl hydrogen carbonate
CID 87300438
tridecan-4-yl 6-bromohexanoate
CID 534934
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610

Frequently Asked Questions

What is the IUPAC name of 24-bromotetracosan-9-yl hydrogen carbonate?
The IUPAC name of 24-bromotetracosan-9-yl hydrogen carbonate (CID 172800180) is 24-bromotetracosan-9-yl hydrogen carbonate.
What is the SMILES notation for 24-bromotetracosan-9-yl hydrogen carbonate?
The canonical SMILES for 24-bromotetracosan-9-yl hydrogen carbonate is CCCCCCCCC(CCCCCCCCCCCCCCCBr)OC(=O)O.
What is the InChIKey of 24-bromotetracosan-9-yl hydrogen carbonate?
The InChIKey is QTFVNJFNSDHFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49BrO3/c1-2-3-4-5-15-18-21-24(29-25(27)28)22-19-16-13-11-9-7-6-8-10-12-14-17-20-23-26/h24H,2-23H2,1H3,(H,27,28).
What are the key properties of 24-bromotetracosan-9-yl hydrogen carbonate?
24-bromotetracosan-9-yl hydrogen carbonate has a molecular weight of 477.57 g/mol, XLogP of 9.66, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-bromotetracosan-9-yl hydrogen carbonate is sourced from PubChem (CID 172800180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).